2-(dimethylamino)-N-methyl-2-(4-methylphenyl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide

• ChemBase编号: 674910
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: C(=O)(N(Cc1cc(no1)c1ccccc1)C)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: CN(C(C(=O)N(Cc1onc(c1)c1ccccc1)C)c1ccc(cc1)C)C
• InChI: InChI=1S/C22H25N3O2/c1-16-10-12-18(13-11-16)21(24(2)3)22(26)25(4)15-19-14-20(23-27-19)17-8-6-5-7-9-17/h5-14,21H,15H2,1-4H3
• InChIKey: YXLMQZCWYNQIPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-methyl-2-(4-methylphenyl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-N-methyl-2-(4-methylphenyl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide
• 别名: 2-(dimethylamino)-N-methyl-2-(4-methylphenyl)-N-[(3-phenyl-5-isoxazolyl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.889511
• LogD (pH = 7.4): 3.4910722
• Log P: 3.8005085
• 摩尔折射率: 107.7837 cm^3
• 极化性: 42.42897 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.6
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6